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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on HoAl3(H3C)12 by Materials Project

HoAl3(CH3)12 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four HoAl3(CH3)12 clusters. Ho3+ is bonded in a 6-coordinate geometry to six C4- and twelve H1+ atoms. There are two shorter (2.53 Å) and four longer (2.54 Å) Ho–C bond lengths. There are a spread of Ho–H bond distances ranging from 2.61–2.69 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a tetrahedral geometry to four C4- atoms. There are two shorter (1.98 Å) and two longer (2.09 Å) Al–C bond lengths. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four C4- atoms. There are a spread of Al–C bond distances ranging from 1.98–2.09 Å. There are six inequivalent C4- sites. In the first C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Ho3+, one Al3+, and three H1+ atoms. There is one shorter (1.10 Å) and two longer (1.11 Å) C–H bond length. In the second C4- site, C4- is bonded to one Al3+ and three H1+ atoms to form corner-sharing CAlH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the third C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Ho3+, one Al3+, and three H1+ atoms. There is one shorter (1.10 Å) and two longer (1.11 Å) C–H bond length. In the fourth C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Ho3+, one Al3+, and three H1+ atoms. All C–H bond lengths are 1.11 Å. In the fifth C4- site, C4- is bonded to one Al3+ and three H1+ atoms to form corner-sharing CAlH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the sixth C4- site, C4- is bonded to one Al3+ and three H1+ atoms to form corner-sharing CAlH3 tetrahedra. All C–H bond lengths are 1.10 Å. There are eighteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Ho3+ and one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Ho3+ and one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Ho3+ and one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one Ho3+ and one C4- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one Ho3+ and one C4- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one Ho3+ and one C4- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoAl3 by Materials Project

HoAl3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ho is bonded to twelve equivalent Al atoms to form HoAl12 cuboctahedra that share corners with twelve equivalent HoAl12 cuboctahedra, edges with twenty-four equivalent AlHo4Al8 cuboctahedra, faces with six equivalent HoAl12 cuboctahedra, and faces with twelve equivalent AlHo4Al8 cuboctahedra. All Ho–Al bond lengths are 3.00 Å. Al is bonded to four equivalent Ho and eight equivalent Al atoms to form distorted AlHo4Al8 cuboctahedra that share corners with twelve equivalent AlHo4Al8 cuboctahedra, edges with eight equivalent HoAl12 cuboctahedra, edges with sixteen equivalent AlHo4Al8 cuboctahedra, faces with four equivalent HoAl12 cuboctahedra, and faces with fourteen equivalent AlHo4Al8 cuboctahedra. All Al–Al bond lengths are 3.00 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoAl3(PbO4)2 by Materials Project

HoAl3(PbO4)2 is Esseneite-like structured and crystallizes in the cubic Pn-3m space group. The structure is three-dimensional. Ho3+ is bonded to eight O2- atoms to form HoO8 hexagonal bipyramids that share edges with six equivalent AlO4 tetrahedra. There are two shorter (2.26 Å) and six longer (2.55 Å) Ho–O bond lengths. Al3+ is bonded to four equivalent O2- atoms to form distorted AlO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and edges with two equivalent HoO8 hexagonal bipyramids. All Al–O bond lengths are 1.75 Å. Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.37 Å) and three longer (3.13 Å) Pb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ho3+ and three equivalent Pb2+ atoms to form a mixture of distorted corner and edge-sharing OHoPb3 tetrahedra. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+, two equivalent Al3+, and one Pb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoAl3 by Materials Project

HoAl3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded to twelve Al atoms to form HoAl12 cuboctahedra that share corners with twelve HoAl12 cuboctahedra, edges with fifteen AlHo4Al8 cuboctahedra, faces with six HoAl12 cuboctahedra, and faces with six AlHo4Al8 cuboctahedra. There are a spread of Ho–Al bond distances ranging from 2.97–3.05 Å. In the second Ho site, Ho is bonded to twelve Al atoms to form HoAl12 cuboctahedra that share corners with six equivalent AlHo4Al8 cuboctahedra, corners with nine HoAl12 cuboctahedra, edges with twelve equivalent AlHo4Al8 cuboctahedra, faces with seven HoAl12 cuboctahedra, and faces with nine equivalent AlHo4Al8 cuboctahedra. There are a spread of Ho–Al bond distances ranging from 3.02–3.04 Å. In the third Ho site, Ho is bonded to twelve Al atoms to form HoAl12 cuboctahedra that share corners with six equivalent HoAl12 cuboctahedra, corners with twelve equivalent AlHo4Al8 cuboctahedra, edges with six equivalent AlHo4Al8 cuboctahedra, faces with six equivalent AlHo4Al8 cuboctahedra, and faces with eight HoAl12 cuboctahedra. There are six shorter (3.04 Å) and six longer (3.07 Å) Ho–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to four Ho and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.95 Å. In the second Al site, Al is bonded to four Ho and eight Al atoms to form distorted AlHo4Al8 cuboctahedra that share corners with four equivalent HoAl12 cuboctahedra, corners with fourteen AlHo4Al8 cuboctahedra, edges with four equivalent AlHo4Al8 cuboctahedra, edges with six HoAl12 cuboctahedra, faces with four HoAl12 cuboctahedra, and faces with six AlHo4Al8 cuboctahedra. All Al–Al bond lengths are 3.04 Å. In the third Al site, Al is bonded to four Ho and eight Al atoms to form distorted AlHo4Al8 cuboctahedra that share corners with two equivalent HoAl12 cuboctahedra, corners with ten AlHo4Al8 cuboctahedra, edges with seven HoAl12 cuboctahedra, edges with eight equivalent AlHo4Al8 cuboctahedra, faces with four HoAl12 cuboctahedra, and faces with ten AlHo4Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.95–3.07 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoAl3 by Materials Project

HoAl3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded to twelve Al atoms to form HoAl12 cuboctahedra that share corners with six equivalent HoAl12 cuboctahedra, edges with six equivalent AlHo4Al8 cuboctahedra, faces with six equivalent AlHo4Al8 cuboctahedra, and faces with eight equivalent HoAl12 cuboctahedra. There are six shorter (3.06 Å) and six longer (3.08 Å) Ho–Al bond lengths. In the second Ho site, Ho is bonded to twelve Al atoms to form HoAl12 cuboctahedra that share corners with six equivalent AlHo4Al8 cuboctahedra, corners with nine equivalent HoAl12 cuboctahedra, edges with six equivalent AlHo4Al8 cuboctahedra, faces with three equivalent AlHo4Al8 cuboctahedra, and faces with seven HoAl12 cuboctahedra. There are a spread of Ho–Al bond distances ranging from 3.02–3.09 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to four Ho and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.88 Å. In the second Al site, Al is bonded to four Ho and eight Al atoms to form distorted AlHo4Al8 cuboctahedra that share corners with four equivalent HoAl12 cuboctahedra, corners with six equivalent AlHo4Al8 cuboctahedra, edges with four equivalent AlHo4Al8 cuboctahedra, edges with six HoAl12 cuboctahedra, faces with four HoAl12 cuboctahedra, and faces with four equivalent AlHo4Al8 cuboctahedra. All Al–Al bond lengths are 3.08 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoAl3 by Materials Project

HoAl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ho is bonded to twelve equivalent Al atoms to form a mixture of distorted face and corner-sharing HoAl12 cuboctahedra. There are six shorter (3.06 Å) and six longer (3.12 Å) Ho–Al bond lengths. Al is bonded in a 10-coordinate geometry to four equivalent Ho and six equivalent Al atoms. There are two shorter (2.77 Å) and four longer (2.81 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoAl3(BO3)4 by Materials Project

HoAl3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Ho3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ho–O bond lengths are 2.33 Å. Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.95 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+, one Al3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoAl3(BO3)4 by Materials Project

HoAl3(BO3)4 is Calcite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ho3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.33 Å) and two longer (2.34 Å) Ho–O bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.95 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.95 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+, one Al3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+, one Al3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+, one Al3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom.

36 MATERIALS SCIENCE↗